MMsINC Database Search


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MMsINC code: MMs03106694

Type: Neutral
Formula: C₁₅H₁₅N₅O₂

SMILES:

O(C)c1cc(Nc2nc3N(C)C(=O)C(=Nc3cn2)C)ccc1

InChI:

InChI=1/C15H15N5O2/c1-9-14(21)20(2)13-12(17-9)8-16-15(19-13)18-10-5-4-6-11(7-10)22-3/h4-8H,1-3H3,(H,16,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.6017 kcal/mol

Physical Properties
Molecular Weight: 297.318 g/mol	logS: -3.57938	SlogP: 2.2976	Reactive groups: 0

Topological Properties
Globularity: 0.0242932	Sterimol/B1: 2.48733	Sterimol/B2: 2.51273	Sterimol/B3: 3.37634
Sterimol/B4: 6.76987	Sterimol/L: 15.5521

Surface and Volume Properties
Accessible surface: 535.317	Positive charged surface: 400.459	Negative charged surface: 134.858	Volume: 274.25
Hydrophobic surface: 422.553	Hydrophilic surface: 112.764

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.